68976557 -OEChem-04262422143D 48 50 0 0 0 0 0 0 0999 V2000 8.4201 -0.7851 0.9247 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6607 2.1297 -0.0677 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5262 2.3580 -0.0686 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3577 -0.1955 0.0202 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8923 -2.9902 0.2152 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4773 1.3271 -0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2882 1.6936 -0.0788 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6864 -0.6840 0.0714 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9270 2.5111 0.4329 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6448 0.3262 -0.5593 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9188 1.1343 -0.0445 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5443 2.6942 0.4225 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2622 0.5096 -0.5696 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9467 -2.0509 0.1666 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7302 1.8838 -0.0895 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0546 0.0772 -0.2224 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7429 0.2256 0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6465 0.8934 -0.1767 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1016 1.2115 -0.1589 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2636 -2.5085 0.2158 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3044 0.1811 0.3884 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7010 -1.0938 -0.8929 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0598 -0.2318 0.0749 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2005 -0.8861 0.3287 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3201 -1.5988 0.1701 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5973 -2.1608 -0.9525 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8471 -2.0570 -0.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2868 -1.9141 0.8245 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5566 3.3014 0.8335 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0277 -0.5930 -0.9928 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1332 3.6227 0.8118 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3442 -0.2839 -0.9969 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6510 -0.9169 0.0984 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0638 2.9173 -0.0251 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6315 1.2967 -0.0543 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3461 -0.1461 -0.1871 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5903 1.0869 0.9178 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4811 -3.5710 0.2901 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7548 -1.2039 -1.4138 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8836 0.4752 0.0379 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3454 -1.9548 0.2082 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3249 -3.0692 -1.4822 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4948 -2.9226 -0.4288 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1115 -3.9759 0.2816 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9252 -2.7098 0.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2109 -1.6601 1.3541 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5610 -2.1200 -0.2158 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8634 -2.7922 1.3239 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 1 28 1 0 0 0 0 2 11 2 0 0 0 0 3 19 2 0 0 0 0 4 8 1 0 0 0 0 4 11 1 0 0 0 0 4 33 1 0 0 0 0 5 14 1 0 0 0 0 5 44 1 0 0 0 0 5 45 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 7 15 1 0 0 0 0 8 14 1 0 0 0 0 8 17 2 0 0 0 0 9 12 1 0 0 0 0 9 29 1 0 0 0 0 10 13 2 0 0 0 0 10 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 14 20 2 0 0 0 0 15 18 2 3 0 0 0 15 34 1 0 0 0 0 16 19 1 0 0 0 0 16 21 2 0 0 0 0 16 22 1 0 0 0 0 17 23 1 0 0 0 0 17 35 1 0 0 0 0 18 19 1 0 0 0 0 18 36 1 0 0 0 0 20 25 1 0 0 0 0 20 38 1 0 0 0 0 21 24 1 0 0 0 0 21 37 1 0 0 0 0 22 26 2 0 0 0 0 22 39 1 0 0 0 0 23 25 2 0 0 0 0 23 40 1 0 0 0 0 24 27 2 0 0 0 0 25 41 1 0 0 0 0 26 27 1 0 0 0 0 26 42 1 0 0 0 0 27 43 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 M END > 68976557 > 0.8 > 3 173 122 99 51 67 19 11 179 126 98 41 78 156 132 50 116 143 171 178 153 125 5 174 70 47 149 54 66 161 85 80 96 186 97 124 10 22 119 105 32 40 137 72 120 64 59 53 140 39 118 68 160 46 164 150 95 2 49 102 117 112 61 88 1 167 155 181 73 77 92 44 180 28 63 175 65 170 18 36 55 138 57 145 52 83 21 110 25 166 93 71 111 9 33 172 84 168 94 14 115 62 27 48 101 108 89 158 12 163 121 79 7 144 142 60 123 128 56 35 17 42 37 130 20 87 147 38 127 13 139 69 134 24 76 165 113 74 176 29 8 86 184 4 58 45 82 26 30 81 106 31 103 146 157 189 177 90 136 23 43 131 182 152 109 114 183 75 133 91 100 154 135 148 6 162 34 107 169 129 141 16 151 188 15 185 187 159 190 104 > 45 1 -0.36 10 -0.15 11 0.54 12 -0.15 13 -0.15 14 0.1 15 -0.18 16 0.09 17 -0.15 18 -0.14 19 0.47 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.08 25 -0.15 26 -0.15 27 -0.15 28 0.28 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.37 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.55 40 0.15 41 0.15 42 0.15 43 0.15 44 0.4 45 0.4 5 -0.9 6 0.09 7 0.03 8 0.12 9 -0.15 > 7 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 cation 1 5 donor 6 16 21 22 24 26 27 rings 6 6 7 9 10 12 13 rings 6 8 14 17 20 23 25 rings > 28 > 0 > 0 > 0 > 1 > 0 > 1 > 2 > 041C7FAD00000003 > 114.4367 > 45.674 > 10369192 42 8358262532110594977 10625338 86 14261352427433961834 10677351 14 18333456443383444740 11135609 99 18411699902881878102 11409948 41 15213567938152722266 11409948 8 18272357691436517480 11524674 6 17132120182431488111 117089 54 17985842427969102470 11991303 11 14129346238493240193 13248334 5 17978511172208884745 13383668 362 18199455740581785744 13685833 64 18412826880582944444 13885169 127 18410011001587955965 13911987 19 13406791125966264353 14178184 131 18130503141120783367 14211702 104 18343029877834906150 14216079 64 18411983572359990831 14251757 52 9799693683910534124 14420673 8 18336830892467538435 14556957 393 15140966110653201543 15064981 194 8645902538747128116 15188451 53 18333732412301226092 15198563 99 16370990903023747509 15230672 131 18187919561503859979 15347591 1 18411419505732072544 15352257 5 18411140251110035271 15419008 91 18262777640874068621 15510800 12 18059305270522361462 1754911 235 11097854108085070011 18335252 98 18339644546290237608 18603816 31 17632004352412827167 18608769 82 18341890792753296642 18643901 69 17967532372589639741 19841028 212 18335419097524372920 20028762 73 18412547596177114102 2026 5 18334011657620912675 20281389 69 10375881761999834477 20721686 124 11819267846550880808 21095123 293 12103559806073591474 21130935 74 18272091586639426312 21197605 99 18343022173629402382 21267235 1 18413673496157523988 21424621 283 11095889263299505941 21792934 111 18131061632681801849 23522609 53 18051167871319210873 23528940 14 18262230008066157602 23559900 14 18266737073367807185 23576562 1 12252769065838116115 3383291 50 18410293622587991259 439807 62 18409731772161177164 4461854 278 17632857534507450118 44802255 64 11963397336424493049 504579 68 14201399382744380200 5104073 3 17917715694820475632 5470011 282 17749114438770495692 5718773 13 18410012147599853737 5719381 82 18259703397777374107 5758199 1 12535629370964404917 58083652 198 16056584470587581457 59682541 35 18131060534023904362 59682541 52 14634867536023423280 6138700 20 18335702763250993251 636775 72 10087642602687916947 636775 8 18341341015865174630 6691757 9 15697703861895374845 6698420 124 17409376074532868320 9831232 110 18338520742453503950 9962374 69 18411412951911580932 9980921 7 11743839141371463667 > 548.66 29.57 3.16 0.77 9.8 0.22 0.02 25.61 -4.76 -1.34 -0.2 0.81 0.15 0.25 > 1190.228 > 298 > 2 5 10 $$$$